Influence of Th, Zr, and Ti Dopants on Solution Property of Xe in Uranium Dioxide with Defects: A DFT + U Study

To ensure the safety and efficient operation of nuclear reactors, it is imperative to understand effects various dopants (Ti, Th, Zr) on solubility fission product Xe in UO2. In this study, Hubbard corrected density functional theory (DFT + U) occupation matrix control were used investigate bulk defect properties The results show that UO2-Ti system more favorable for dissolution vacancies, whereas UO2-Th has little effect atoms. Zr, Ti inhibit aggregation clusters, least nucleation growth clusters.